GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF57_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429446 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H19N3O6 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C19 | 1.343910 |
| O1 | C12 | 1.369351 |
| O2 | C17 | 1.329473 |
| O2 | C23 | 1.420854 |
| O3 | C17 | 1.200094 |
| O4 | N7 | 1.361489 |
| O4 | C24 | 1.408225 |
| O5 | C20 | 1.324788 |
| O5 | C25 | 1.417634 |
| O6 | C21 | 1.324362 |
| O6 | C26 | 1.417710 |
| N7 | C14 | 1.271859 |
| N8 | C20 | 1.324430 |
| N8 | C19 | 1.312817 |
| N9 | C21 | 1.323755 |
| N9 | C19 | 1.312388 |
| C10 | C14 | 1.482072 |
| C10 | C13 | 1.391133 |
| C10 | C11 | 1.400353 |
| C11 | C17 | 1.490042 |
| C11 | C12 | 1.391385 |
| C12 | C15 | 1.382482 |
| C13 | H27 | 1.080792 |
| C13 | C16 | 1.384435 |
| C14 | C18 | 1.500683 |
| C15 | C16 | 1.383280 |
| C15 | H28 | 1.081450 |
| C16 | H29 | 1.081764 |
| C18 | H31 | 1.087583 |
| C18 | H30 | 1.089982 |
| C18 | H32 | 1.091392 |
| C20 | C22 | 1.386379 |
| C21 | C22 | 1.389997 |
| C22 | H33 | 1.078984 |
| C23 | H35 | 1.090814 |
| C23 | H36 | 1.086461 |
| C23 | H34 | 1.090266 |
| C24 | H39 | 1.092502 |
| C24 | H37 | 1.092931 |
| C24 | H38 | 1.088684 |
| C25 | H42 | 1.087195 |
| C25 | H41 | 1.090605 |
| C25 | H40 | 1.090579 |
| C26 | H45 | 1.090309 |
| C26 | H43 | 1.090361 |
| C26 | H44 | 1.087196 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91753337 | Eh |
| Nuclear Repulsion | 2425.77408101 | Eh |
| Electronic Energy | -3700.69161438 | Eh |
| One Electron Energy | -6562.29712819 | Eh |
| Two Electron Energy | 2861.60551381 | Eh |
| Potential Energy | -2544.75825533 | Eh |
| Kinetic Energy | 1269.84072195 | Eh |
| Virial Ratio | 2.00399799 | |
| Dispersion correction | -0.021790479 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.59696 | 11.67818 | -0.91878 |
| y | 7.94635 | -7.76453 | 0.18183 |
| z | 3.08279 | -2.89618 | 0.18660 |
| μ [Debye] | 2.42743 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91753337 | Eh |
| Final Single Point Energy | -1274.93932385 | |
| Nuclear Repulsion | 2425.77408101 | Eh |
| Dispersion correction | -0.021790479 | Eh |
Report data
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